2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol

C20H16FN3OS — CID 70963344

IUPAC2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol
SMILESOC(CNc1cc(-c2cc3cc(F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C20H16FN3OS/c21-15-6-7-18-14(8-15)9-19(26-18)16-10-20(24-12-23-16)22-11-17(25)13-4-2-1-3-5-13/h1-10,12,17,25H,11H2,(H,22,23,24)
InChIKeyBPKHRDBWZMNCOF-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.64
Rot. Bonds5

About 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol

2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 70963344) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID70963344
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol
SMILESOC(CNc1cc(-c2cc3cc(F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C20H16FN3OS/c21-15-6-7-18-14(8-15)9-19(26-18)16-10-20(24-12-23-16)22-11-17(25)13-4-2-1-3-5-13/h1-10,12,17,25H,11H2,(H,22,23,24)
InChIKeyBPKHRDBWZMNCOF-UHFFFAOYSA-N
XLogP4.64
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol (CID 70963344) is 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol is OC(CNc1cc(-c2cc3cc(F)ccc3s2)ncn1)c1ccccc1.
What is the InChIKey of 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is BPKHRDBWZMNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c21-15-6-7-18-14(8-15)9-19(26-18)16-10-20(24-12-23-16)22-11-17(25)13-4-2-1-3-5-13/h1-10,12,17,25H,11H2,(H,22,23,24).
What are the key properties of 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 365.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 70963344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).